时间: 2025年5月22日（周四）下午16:00-17:30

Time: 16:00-17:30, Thursday, May 22, 2025

主持人: 西湖大学理学院PI 顾冰 博士

Host: Dr. Bing Gu, PI of School of Science, Westlake University

地址：西湖大学云谷校区E10-201报告厅

Venue: Lecture Hall, E10-201, Yungu Campus, Westlake University

讲座语言：英文

Lecture Language: English

Prof. Meng Huang,

Senior Research Associate, University of Science and Technology of China 

email: huangm29@ustc.edu.cn

主讲人/Speaker:

Meng Huang earned his PhD in Chemical Physics from The Ohio State University in 2018. Following his graduation, he served as a postdoctoral research fellow at both the University of New Mexico and Emory University. In 2024, he joined the University of Science and Technology of China as a Senior Research Associate. Dr. Huang's research interests lie in the field of spectroscopy, where he develops highly accurate electronic structure theories for X-ray spectroscopy and integrates machine learning techniques to gain insights into complex molecular dynamics and spectroscopy in recent years.

讲座摘要/Abstract:

The emergence of time-resolved X-ray spectroscopy techniques requires theoretical frameworks that can accurately describe core-hole states during chemical reactions. We have built upon our established multireference-driven similarity renormalization group (MR-DSRG) method, combining it with a generalized-active-space self-consistent-field (GASSCF) treatment to effectively capture both static and dynamic correlation effects in simulating X-ray spectroscopy. In particular, the third-order perturbative treatment of GAS-DSRG and DSRG-MRPT3 achieves an excellent balance between computational efficiency and accuracy. For organic systems with size up to naphthalene and nucleobases, our approach reaches sub-eV agreement in X-ray absorption and X-ray photoelectron spectroscopy experiments. Additionally, our approach accurately predicts potential energy surfaces of core-hole states, as evidenced by the accurate reproduction of vibrational structures in X-ray spectra. By combining our GAS-DSRG calculations with molecular dynamics simulations, we have simulated the experimental transient X-ray absorption spectroscopy of the methane cation, providing detailed insights into the dynamic evolution of core-hole states during photochemical processes.

讲座联系人/Contact:

理学院，黄莉，邮箱：huangli10@westlake.edu.cn

School of Science, Li Huang, Email: huangli10@westlake.edu.cn